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Manuscript title: Computational Characterization of the Mechanism for the Light-Driven Catalytic Trichloromethylation Of Acylpyridines

Journal: Organic & Biomolecular Chemistry

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DC FieldValueLanguage
dc.contributor.authorFernández, Víctor-
dc.date.accessioned2017-09-29T16:35:04Z-
dc.date.available2017-09-29T16:35:04Z-
dc.date.created2017-09-29T18:35:03.465+02:00-
dc.date.issued2017-09-29T18:35:03.465+02:00-
dc.identifier.urihttps://iochem-bd.iciq.es/browse/handle/100/5610-
dc.description5 tbu gas-
dc.publisherInstitute of Chemical Research of Catalonia-
dc.relationOriginal title: Computational Characterization of the Mechanism for the Light-Driven Catalytic Trichloromethylation Of Acylpyridines Journal: Organic & Biomolecular Chemistry-
dc.rightsCC BY 4.0 (c) Institute of Chemical Research of Catalonia, 2017-
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/-
dc.subjectHomogeneous catalysis-
dc.subjectPhotocatalysis-
dc.subjectEnantioselectivity-
dc.subjectReaction mechanisms-
dc.subjectAsymmetric catalysis-
dc.title5_tbu_gas-
dc.typedataset-
dc.date.updated2017-09-29T16:35:04Z-
cml.program.nameGaussianen
cml.program.version09en
cml.program.otherEM64L-G09RevD.01en
cml.methodONIOMen
cml.methodwB97XDen
cml.methodUFFen
cml.basissetlanl2dzen
cml.basisset6-31+g(d)en
cml.multiplicity1en
cml.multiplicity1en
cml.multiplicity1en
cml.spintypeen
cml.shelltypeCloseden
cml.charge0en
cml.charge0en
cml.charge0en
cml.energy.value-2450.25305125en
cml.energy.unitsEhen
cml.formula.genericC42H40IrN3OS2en
cml.calculationtypeGeometry optimization Minimumen
cml.hassolventfalseen
cml.hasvibrationalfrequenciestrueen
cml.numberofjobs2en
cml.hasmolecularorbitalsfalseen
Appears in Collections:Trichloromethylation_of_acylpyridines - DOI: 10.19061/iochem-bd-1-48



Please use this identifier to cite or link to this item: https://iochem-bd.iciq.es/browse/handle/100/5610

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